[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

C11H19N6O4S+ — CID 20572084

IUPAC[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESC=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N(C)C)n1
InChIInChI=1S/C11H18N6O4S/c1-5-7-16(8-6-2)10-13-9(12)17(21-22(18,19)20)11(14-10)15(3)4/h5-6,12H,1-2,7-8H2,3-4H3,(H,18,19,20)/p+1
InChIKeyDVZCBMYNBYXWDT-UHFFFAOYSA-O
MW331.38 g/mol
LogP-1.18
Rot. Bonds8

About [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572084) has the molecular formula C11H19N6O4S+ and a molecular weight of 331.38 g/mol. Its IUPAC name is [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID20572084
Molecular FormulaC11H19N6O4S+
Molecular Weight331.38 g/mol
Exact Mass331.12
IUPAC Name[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESC=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N(C)C)n1
InChIInChI=1S/C11H18N6O4S/c1-5-7-16(8-6-2)10-13-9(12)17(21-22(18,19)20)11(14-10)15(3)4/h5-6,12H,1-2,7-8H2,3-4H3,(H,18,19,20)/p+1
InChIKeyDVZCBMYNBYXWDT-UHFFFAOYSA-O
XLogP-1.18
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 20572084) is [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is C=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N(C)C)n1.
What is the InChIKey of [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is DVZCBMYNBYXWDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N6O4S/c1-5-7-16(8-6-2)10-13-9(12)17(21-22(18,19)20)11(14-10)15(3)4/h5-6,12H,1-2,7-8H2,3-4H3,(H,18,19,20)/p+1.
What are the key properties of [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 331.38 g/mol, XLogP of -1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 20572084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).